General Information of the Compound
| Compound ID |
CP0851310
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| Compound Name |
3-endo-(8-2-[(4,4-difluorocyclohexylmethyl)-((S)-2-hydroxypropionyl)-amino]ethyl-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C28H38F5N3O5
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| Molecular Weight |
591.618
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| Canonical SMILES |
C[C@H](O)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCC(F)(F)CC1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C26H37F2N3O3.C2HF3O2/c1-17(32)25(34)30(16-18-7-9-26(27,28)10-8-18)11-12-31-22-5-6-23(31)15-21(14-22)19-3-2-4-20(13-19)24(29)33;3-2(4,5)1(6)7/h2-4,13,17-18,21-23,32H,5-12,14-16H2,1H3,(H2,29,33);(H,6,7)/t17-,21-,22+,23-;/m0./s1
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| InChIKey |
BGENIZOIPPPDKJ-GWTRQPKJSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01188, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor